MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00536189

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)c1ccccc1)CCCCCC

InChI:

InChI=1/C21H25NO3/c1-2-3-4-11-16-25-21(24)19(17-12-7-5-8-13-17)22-20(23)18-14-9-6-10-15-18/h5-10,12-15,19H,2-4,11,16H2,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.913 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.78172	SlogP: 4.3767	Reactive groups: 0

Topological Properties
Globularity: 0.0484227	Sterimol/B1: 3.54783	Sterimol/B2: 3.85061	Sterimol/B3: 4.2649
Sterimol/B4: 7.33165	Sterimol/L: 20.5063

Surface and Volume Properties
Accessible surface: 668.86	Positive charged surface: 427.517	Negative charged surface: 241.343	Volume: 351.625
Hydrophobic surface: 585.637	Hydrophilic surface: 83.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.